3-(3-methoxyphenyl)-N-[3-(pyridin-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 818107
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCCc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-25-16-9-4-6-14(12-16)17-13-18(23-22-17)19(24)21-11-5-8-15-7-2-3-10-20-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KHCOWGPIBSJKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[3-(pyridin-2-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[3-(pyridin-2-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[3-(2-pyridinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2136438
• LogD (pH = 7.4): 2.2558608
• Log P: 2.2610981
• 摩尔折射率: 96.2133 cm^3
• 极化性: 37.665085 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.4
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7